Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation
We have investigated systematically and statistically methanol-concentration effects on methane-hydrate nucleation using both experiment and restrained molecular-dynamics simulation, employing simple observables to achieve an initially homogeneous methane-supersaturated solution particularly favorab...
Published in: | The Journal of Physical Chemistry C |
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Online Access: | https://hdl.handle.net/11392/2485821 https://doi.org/10.1021/acs.jpcc.2c00329 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c00329 |
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ftunivferrarair:oai:sfera.unife.it:11392/2485821 2024-09-09T19:52:08+00:00 Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation Lauricella M. Ghaani M. R. Nandi P. K. Meloni S. Kvamme B. English N. J. Lauricella, M. Ghaani, M. R. Nandi, P. K. Meloni, S. Kvamme, B. English, N. J. 2022 STAMPA https://hdl.handle.net/11392/2485821 https://doi.org/10.1021/acs.jpcc.2c00329 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c00329 eng eng info:eu-repo/semantics/altIdentifier/wos/WOS:000786685900028 volume:126 issue:13 firstpage:6075 lastpage:6081 numberofpages:7 journal:JOURNAL OF PHYSICAL CHEMISTRY. C https://hdl.handle.net/11392/2485821 doi:10.1021/acs.jpcc.2c00329 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85127716232 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c00329 info:eu-repo/semantics/openAccess Defect Gas hydrate Hydration Methane Molecular dynamic Nucleation info:eu-repo/semantics/article 2022 ftunivferrarair https://doi.org/10.1021/acs.jpcc.2c00329 2024-06-19T13:55:13Z We have investigated systematically and statistically methanol-concentration effects on methane-hydrate nucleation using both experiment and restrained molecular-dynamics simulation, employing simple observables to achieve an initially homogeneous methane-supersaturated solution particularly favorable for nucleation realization in reasonable simulation times. We observe the pronounced "bifurcated" character of the nucleation rate upon methanol concentration in both experiments and simulation, with promotion at low concentrations and switching to industrially familiar inhibition at higher concentrations. Higher methanol concentrations suppress hydrate growth by in-lattice methanol incorporation, resulting in the formation of "defects", increasing the energy of the nucleus. At low concentrations, on the contrary, the detrimental effect of defects is more than compensated for by the beneficial contribution of CH3in easing methane incorporation in the cages or replacing it altogether. Article in Journal/Newspaper Methane hydrate Università degli Studi di Ferrara: CINECA IRIS The Journal of Physical Chemistry C 126 13 6075 6081 |
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Open Polar |
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Università degli Studi di Ferrara: CINECA IRIS |
op_collection_id |
ftunivferrarair |
language |
English |
topic |
Defect Gas hydrate Hydration Methane Molecular dynamic Nucleation |
spellingShingle |
Defect Gas hydrate Hydration Methane Molecular dynamic Nucleation Lauricella M. Ghaani M. R. Nandi P. K. Meloni S. Kvamme B. English N. J. Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation |
topic_facet |
Defect Gas hydrate Hydration Methane Molecular dynamic Nucleation |
description |
We have investigated systematically and statistically methanol-concentration effects on methane-hydrate nucleation using both experiment and restrained molecular-dynamics simulation, employing simple observables to achieve an initially homogeneous methane-supersaturated solution particularly favorable for nucleation realization in reasonable simulation times. We observe the pronounced "bifurcated" character of the nucleation rate upon methanol concentration in both experiments and simulation, with promotion at low concentrations and switching to industrially familiar inhibition at higher concentrations. Higher methanol concentrations suppress hydrate growth by in-lattice methanol incorporation, resulting in the formation of "defects", increasing the energy of the nucleus. At low concentrations, on the contrary, the detrimental effect of defects is more than compensated for by the beneficial contribution of CH3in easing methane incorporation in the cages or replacing it altogether. |
author2 |
Lauricella, M. Ghaani, M. R. Nandi, P. K. Meloni, S. Kvamme, B. English, N. J. |
format |
Article in Journal/Newspaper |
author |
Lauricella M. Ghaani M. R. Nandi P. K. Meloni S. Kvamme B. English N. J. |
author_facet |
Lauricella M. Ghaani M. R. Nandi P. K. Meloni S. Kvamme B. English N. J. |
author_sort |
Lauricella M. |
title |
Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation |
title_short |
Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation |
title_full |
Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation |
title_fullStr |
Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation |
title_full_unstemmed |
Double Life of Methanol: Experimental Studies and Nonequilibrium Molecular-Dynamics Simulation of Methanol Effects on Methane-Hydrate Nucleation |
title_sort |
double life of methanol: experimental studies and nonequilibrium molecular-dynamics simulation of methanol effects on methane-hydrate nucleation |
publishDate |
2022 |
url |
https://hdl.handle.net/11392/2485821 https://doi.org/10.1021/acs.jpcc.2c00329 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c00329 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
info:eu-repo/semantics/altIdentifier/wos/WOS:000786685900028 volume:126 issue:13 firstpage:6075 lastpage:6081 numberofpages:7 journal:JOURNAL OF PHYSICAL CHEMISTRY. C https://hdl.handle.net/11392/2485821 doi:10.1021/acs.jpcc.2c00329 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85127716232 https://pubs.acs.org/doi/10.1021/acs.jpcc.2c00329 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.1021/acs.jpcc.2c00329 |
container_title |
The Journal of Physical Chemistry C |
container_volume |
126 |
container_issue |
13 |
container_start_page |
6075 |
op_container_end_page |
6081 |
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1809921497106481152 |